methyl[(3-methylpyridin-4-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 453289
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O/c1-13-10-23-7-6-15(13)11-26(2)12-18-24-17(25-27-18)9-14-4-3-5-16(8-14)19(20,21)22/h3-8,10H,9,11-12H2,1-2H3
• InChIKey: HIMPNUUBPLJZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-4-pyridinyl)-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2429216
• LogD (pH = 7.4): 4.0527124
• Log P: 4.080325
• 摩尔折射率: 97.3607 cm^3
• 极化性: 35.351364 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.47
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6